From 85a83db1cb910152d7af402d419e58d081eb1c0b Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Fri, 4 Dec 2015 15:29:19 +0100 Subject: [PATCH] Added writing of 'band_window' to 'dft_misc_input' In VASP implementation of charge self-consistency we need band indices to construct the density matrix correction. --- python/converters/vasp_converter.py | 1 + 1 file changed, 1 insertion(+) diff --git a/python/converters/vasp_converter.py b/python/converters/vasp_converter.py index 2a72f70f..b830975d 100644 --- a/python/converters/vasp_converter.py +++ b/python/converters/vasp_converter.py @@ -278,6 +278,7 @@ class VaspConverter(ConverterTools): # Store Fermi weights to 'dft_misc_input' if not (self.misc_subgrp in ar): ar.create_group(self.misc_subgrp) ar[self.misc_subgrp]['dft_fermi_weights'] = f_weights + ar[self.misc_subgrp]['band_window'] = band_window del ar # Symmetries are used, so now convert symmetry information for *correlated* orbitals: self.convert_symmetry_input(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp)